USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 114 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 33 LYS HZ2 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD NoAdj-H: A 33 LYS HZ3 : A 33 LYS NZ : A 30 GLU CD :(NH2R) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -4.41! K(o=-4.4!,f=-0.75) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 29 5.569 3.015 8.542 1.00 0.00 C HETATM 2 O ACE A 29 5.136 3.900 7.807 1.00 0.00 O HETATM 3 CH3 ACE A 29 6.140 3.355 9.871 1.00 0.00 C HETATM 0 H1 ACE A 29 5.569 2.853 10.652 1.00 0.00 H new HETATM 0 H2 ACE A 29 7.179 3.029 9.915 1.00 0.00 H new HETATM 0 H3 ACE A 29 6.092 4.433 10.023 1.00 0.00 H new ATOM 4 N GLU A 30 5.562 1.698 8.217 1.00 0.00 N ATOM 5 CA GLU A 30 5.093 1.108 6.957 1.00 0.00 C ATOM 6 C GLU A 30 3.708 1.480 6.456 1.00 0.00 C ATOM 7 O GLU A 30 3.579 1.741 5.265 1.00 0.00 O ATOM 8 CB GLU A 30 5.178 -0.456 6.968 1.00 0.00 C ATOM 9 CG GLU A 30 4.929 -1.233 5.617 1.00 0.00 C ATOM 10 CD GLU A 30 5.847 -0.914 4.455 1.00 0.00 C ATOM 11 OE2 GLU A 30 5.474 -1.208 3.326 1.00 0.00 O ATOM 0 H GLU A 30 5.903 0.990 8.867 1.00 0.00 H new ATOM 0 HA GLU A 30 5.794 1.566 6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.168 -0.732 7.331 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.457 -0.822 7.699 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.003 -2.301 5.823 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.904 -1.040 5.300 1.00 0.00 H new ATOM 19 N ALA A 31 2.644 1.479 7.312 1.00 0.00 N ATOM 20 CA ALA A 31 1.348 0.906 6.929 1.00 0.00 C ATOM 21 C ALA A 31 0.732 1.500 5.629 1.00 0.00 C ATOM 22 O ALA A 31 0.120 0.742 4.896 1.00 0.00 O ATOM 23 CB ALA A 31 0.228 1.142 8.014 1.00 0.00 C ATOM 0 H ALA A 31 2.671 1.866 8.255 1.00 0.00 H new ATOM 0 HA ALA A 31 1.603 -0.146 6.799 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.707 0.696 7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.530 0.681 8.955 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.086 2.212 8.164 1.00 0.00 H new ATOM 29 N HIS A 32 0.859 2.841 5.339 1.00 0.00 N ATOM 30 CA HIS A 32 0.538 3.544 4.048 1.00 0.00 C ATOM 31 C HIS A 32 1.473 3.296 2.869 1.00 0.00 C ATOM 32 O HIS A 32 0.955 3.054 1.784 1.00 0.00 O ATOM 33 CB HIS A 32 0.320 5.091 4.217 1.00 0.00 C ATOM 34 CG HIS A 32 -0.570 5.716 3.163 1.00 0.00 C ATOM 35 ND1 HIS A 32 -1.938 5.583 3.169 1.00 0.00 N ATOM 36 CD2 HIS A 32 -0.251 6.461 2.075 1.00 0.00 C ATOM 37 CE1 HIS A 32 -2.438 6.230 2.120 1.00 0.00 C ATOM 38 NE2 HIS A 32 -1.431 6.762 1.438 1.00 0.00 N ATOM 0 H HIS A 32 1.208 3.494 6.041 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.402 3.059 3.785 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.113 5.279 5.199 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.290 5.587 4.196 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.740 6.760 1.768 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -3.485 6.309 1.866 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.519 7.306 0.580 1.00 0.00 H new ATOM 47 N LYS A 33 2.828 3.331 2.991 1.00 0.00 N ATOM 48 CA LYS A 33 3.724 2.876 1.884 1.00 0.00 C ATOM 49 C LYS A 33 3.612 1.395 1.540 1.00 0.00 C ATOM 50 O LYS A 33 3.841 1.059 0.371 1.00 0.00 O ATOM 51 CB LYS A 33 5.230 3.272 1.998 1.00 0.00 C ATOM 52 CG LYS A 33 6.148 2.245 2.874 1.00 0.00 C ATOM 53 CD LYS A 33 7.130 0.984 2.459 1.00 0.00 C ATOM 54 CE LYS A 33 7.835 0.464 3.767 1.00 0.00 C ATOM 55 NZ LYS A 33 7.027 -0.304 4.699 1.00 0.00 N ATOM 0 H LYS A 33 3.318 3.661 3.823 1.00 0.00 H new ATOM 0 HA LYS A 33 3.314 3.457 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.648 3.344 0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.297 4.265 2.443 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.800 2.904 3.446 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.443 1.804 3.579 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.550 0.186 1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.872 1.304 1.728 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.684 -0.151 3.471 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.236 1.326 4.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.609 -0.585 5.514 1.00 0.00 H new ATOM 69 N ASN A 34 3.308 0.465 2.497 1.00 0.00 N ATOM 70 CA ASN A 34 2.255 -0.504 2.083 1.00 0.00 C ATOM 71 C ASN A 34 0.695 -0.409 1.832 1.00 0.00 C ATOM 72 O ASN A 34 0.499 -0.795 0.694 1.00 0.00 O ATOM 73 CB ASN A 34 2.247 -1.679 3.176 1.00 0.00 C ATOM 74 CG ASN A 34 1.720 -3.101 2.806 1.00 0.00 C ATOM 75 OD1 ASN A 34 2.417 -4.110 2.926 1.00 0.00 O ATOM 76 ND2 ASN A 34 0.456 -3.166 2.352 1.00 0.00 N ATOM 0 H ASN A 34 3.711 0.368 3.429 1.00 0.00 H new ATOM 0 HA ASN A 34 2.619 -0.476 1.056 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.272 -1.797 3.529 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.657 -1.327 4.022 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.051 -4.067 2.097 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.098 -2.314 2.263 1.00 0.00 H new ATOM 83 N ARG A 35 -0.478 0.028 2.505 1.00 0.00 N ATOM 84 CA ARG A 35 -1.810 -0.341 1.919 1.00 0.00 C ATOM 85 C ARG A 35 -2.049 0.226 0.504 1.00 0.00 C ATOM 86 O ARG A 35 -2.746 -0.387 -0.307 1.00 0.00 O ATOM 87 CB ARG A 35 -3.156 -0.303 2.833 1.00 0.00 C ATOM 88 CG ARG A 35 -4.221 -1.186 1.960 1.00 0.00 C ATOM 89 CD ARG A 35 -3.806 -2.668 1.381 1.00 0.00 C ATOM 90 NE ARG A 35 -4.724 -3.661 2.061 1.00 0.00 N ATOM 91 CZ ARG A 35 -5.941 -4.032 1.623 1.00 0.00 C ATOM 92 NH1 ARG A 35 -6.572 -3.412 0.623 1.00 0.00 N ATOM 93 NH2 ARG A 35 -6.554 -5.061 2.215 1.00 0.00 N ATOM 0 H ARG A 35 -0.503 0.578 3.363 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.650 -1.418 1.860 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.986 -0.735 3.819 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.509 0.716 2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.109 -1.320 2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.516 -0.578 1.105 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.922 -2.709 0.298 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.762 -2.892 1.598 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.391 -4.086 2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.132 -2.620 0.155 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.494 -3.731 0.327 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.099 -5.551 2.985 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.477 -5.357 1.897 1.00 0.00 H new ATOM 107 N LYS A 36 -1.391 1.362 0.156 1.00 0.00 N ATOM 108 CA LYS A 36 -1.309 1.785 -1.259 1.00 0.00 C ATOM 109 C LYS A 36 -0.827 0.672 -2.246 1.00 0.00 C ATOM 110 O LYS A 36 -1.409 0.515 -3.324 1.00 0.00 O ATOM 111 CB LYS A 36 -0.153 2.869 -1.305 1.00 0.00 C ATOM 112 CG LYS A 36 1.355 2.517 -1.513 1.00 0.00 C ATOM 113 CD LYS A 36 2.290 3.753 -1.445 1.00 0.00 C ATOM 114 CE LYS A 36 2.277 4.634 -2.744 1.00 0.00 C ATOM 115 NZ LYS A 36 2.789 6.022 -2.492 1.00 0.00 N ATOM 0 H LYS A 36 -0.924 1.983 0.817 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.307 2.104 -1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.418 3.565 -2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.212 3.420 -0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 36 1.661 1.797 -0.754 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.477 2.031 -2.481 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.998 4.371 -0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.309 3.415 -1.257 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.887 4.157 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.261 4.689 -3.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.762 6.568 -3.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.192 6.488 -1.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.768 5.973 -2.145 1.00 0.00 H new ATOM 129 N LEU A 37 0.232 -0.093 -1.887 1.00 0.00 N ATOM 130 CA LEU A 37 1.202 -0.542 -2.879 1.00 0.00 C ATOM 131 C LEU A 37 1.061 -1.587 -4.027 1.00 0.00 C ATOM 132 O LEU A 37 1.385 -1.204 -5.155 1.00 0.00 O ATOM 133 CB LEU A 37 2.293 -1.295 -1.822 1.00 0.00 C ATOM 134 CG LEU A 37 2.088 -2.650 -0.827 1.00 0.00 C ATOM 135 CD1 LEU A 37 1.553 -4.017 -1.419 1.00 0.00 C ATOM 136 CD2 LEU A 37 3.480 -2.896 -0.187 1.00 0.00 C ATOM 0 H LEU A 37 0.423 -0.400 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 37 1.325 0.344 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.153 -1.541 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.608 -0.502 -1.143 1.00 0.00 H new ATOM 0 HG LEU A 37 1.266 -2.382 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.492 -4.759 -0.623 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.563 -3.865 -1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.235 -4.370 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.429 -3.761 0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.214 -3.082 -0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.777 -2.018 0.387 1.00 0.00 H new ATOM 148 N MET A 38 0.633 -2.859 -3.945 1.00 0.00 N ATOM 149 CA MET A 38 -0.230 -3.617 -4.841 1.00 0.00 C ATOM 150 C MET A 38 -1.747 -3.428 -4.771 1.00 0.00 C ATOM 151 O MET A 38 -2.406 -3.162 -5.781 1.00 0.00 O ATOM 152 CB MET A 38 0.083 -5.174 -4.721 1.00 0.00 C ATOM 153 CG MET A 38 1.143 -5.708 -5.715 1.00 0.00 C ATOM 154 SD MET A 38 0.703 -5.474 -7.512 1.00 0.00 S ATOM 155 CE MET A 38 -0.948 -6.272 -7.752 1.00 0.00 C ATOM 0 H MET A 38 0.922 -3.438 -3.156 1.00 0.00 H new ATOM 0 HA MET A 38 0.035 -3.180 -5.804 1.00 0.00 H new ATOM 0 HB2 MET A 38 0.421 -5.384 -3.706 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.844 -5.728 -4.870 1.00 0.00 H new ATOM 0 HG2 MET A 38 2.092 -5.209 -5.518 1.00 0.00 H new ATOM 0 HG3 MET A 38 1.297 -6.771 -5.527 1.00 0.00 H new ATOM 0 HE1 MET A 38 -1.256 -6.165 -8.792 1.00 0.00 H new ATOM 0 HE2 MET A 38 -0.880 -7.331 -7.501 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.682 -5.792 -7.105 1.00 0.00 H new ATOM 165 N GLU A 39 -2.317 -3.570 -3.545 1.00 0.00 N ATOM 166 CA GLU A 39 -3.713 -3.867 -3.268 1.00 0.00 C ATOM 167 C GLU A 39 -4.664 -2.646 -3.501 1.00 0.00 C ATOM 168 O GLU A 39 -5.797 -2.882 -3.932 1.00 0.00 O ATOM 169 CB GLU A 39 -3.988 -4.872 -2.043 1.00 0.00 C ATOM 170 CG GLU A 39 -2.732 -5.551 -1.379 1.00 0.00 C ATOM 171 CD GLU A 39 -1.830 -4.671 -0.496 1.00 0.00 C ATOM 172 OE1 GLU A 39 -1.449 -3.568 -0.957 1.00 0.00 O ATOM 173 OE2 GLU A 39 -1.492 -5.087 0.651 1.00 0.00 O ATOM 0 H GLU A 39 -1.770 -3.471 -2.690 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.052 -4.538 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.525 -4.324 -1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.653 -5.661 -2.395 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.083 -6.387 -0.773 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.117 -5.970 -2.175 1.00 0.00 H new ATOM 181 N ILE A 40 -4.273 -1.332 -3.247 1.00 0.00 N ATOM 182 CA ILE A 40 -5.105 -0.148 -3.590 1.00 0.00 C ATOM 183 C ILE A 40 -5.111 0.202 -5.098 1.00 0.00 C ATOM 184 O ILE A 40 -6.138 0.689 -5.584 1.00 0.00 O ATOM 185 CB ILE A 40 -4.732 1.030 -2.644 1.00 0.00 C ATOM 186 CG1 ILE A 40 -5.327 0.720 -1.214 1.00 0.00 C ATOM 187 CG2 ILE A 40 -5.319 2.397 -3.082 1.00 0.00 C ATOM 188 CD1 ILE A 40 -5.177 1.785 -0.095 1.00 0.00 C ATOM 0 H ILE A 40 -3.385 -1.092 -2.806 1.00 0.00 H new ATOM 0 HA ILE A 40 -6.152 -0.394 -3.412 1.00 0.00 H new ATOM 0 HB ILE A 40 -3.645 1.108 -2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.391 0.517 -1.336 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -4.866 -0.201 -0.857 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -5.015 3.167 -2.373 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.948 2.651 -4.075 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -6.407 2.335 -3.106 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.638 1.417 0.822 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.119 1.979 0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.668 2.708 -0.403 1.00 0.00 H new ATOM 200 N ILE A 41 -4.000 -0.018 -5.867 1.00 0.00 N ATOM 201 CA ILE A 41 -3.609 0.867 -7.048 1.00 0.00 C ATOM 202 C ILE A 41 -4.756 0.992 -8.130 1.00 0.00 C ATOM 203 O ILE A 41 -4.941 2.044 -8.754 1.00 0.00 O ATOM 204 CB ILE A 41 -2.266 0.491 -7.763 1.00 0.00 C ATOM 205 CG1 ILE A 41 -1.099 0.132 -6.717 1.00 0.00 C ATOM 206 CG2 ILE A 41 -1.794 1.599 -8.788 1.00 0.00 C ATOM 207 CD1 ILE A 41 -0.232 1.338 -6.205 1.00 0.00 C ATOM 0 H ILE A 41 -3.354 -0.791 -5.704 1.00 0.00 H new ATOM 0 HA ILE A 41 -3.447 1.833 -6.570 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.476 -0.410 -8.339 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.551 -0.356 -5.854 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.434 -0.595 -7.182 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.859 1.288 -9.255 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -2.556 1.733 -9.556 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.641 2.541 -8.261 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.521 0.974 -5.506 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.260 1.818 -7.051 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.875 2.060 -5.702 1.00 0.00 H new HETATM 219 N NH2 A 42 -5.580 -0.071 -8.311 1.00 0.00 N TER 220 NH2 A 42